4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol

C20H12Cl2F3NOS — CID 141348902

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(S)c3ccccc23)=NO1
InChIInChI=1S/C20H12Cl2F3NOS/c21-12-7-11(8-13(22)9-12)19(20(23,24)25)10-17(26-27-19)15-5-6-18(28)16-4-2-1-3-14(15)16/h1-9,28H,10H2
InChIKeyBQAQGACQFNTCIK-UHFFFAOYSA-N
MW442.29 g/mol
LogP7.02
Rot. Bonds2

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol (PubChem CID 141348902) has the molecular formula C20H12Cl2F3NOS and a molecular weight of 442.29 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol
PubChem CID141348902
Molecular FormulaC20H12Cl2F3NOS
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(S)c3ccccc23)=NO1
InChIInChI=1S/C20H12Cl2F3NOS/c21-12-7-11(8-13(22)9-12)19(20(23,24)25)10-17(26-27-19)15-5-6-18(28)16-4-2-1-3-14(15)16/h1-9,28H,10H2
InChIKeyBQAQGACQFNTCIK-UHFFFAOYSA-N
XLogP7.02
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.29
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol (CID 141348902) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(S)c3ccccc23)=NO1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol?
The InChIKey is BQAQGACQFNTCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3NOS/c21-12-7-11(8-13(22)9-12)19(20(23,24)25)10-17(26-27-19)15-5-6-18(28)16-4-2-1-3-14(15)16/h1-9,28H,10H2.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol has a molecular weight of 442.29 g/mol, XLogP of 7.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-thiol is sourced from PubChem (CID 141348902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).